Pyridaben_CONF94_gas

Title:	Pyridaben_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF94_gas
Cl	-2.031784	-2.507426	2.451079
S	0.078079	-2.849787	0.190431
O	-3.794097	-0.225220	2.050680
N	-2.867430	0.536537	0.094620
N	-1.970805	0.424870	-0.863971
C	4.692323	2.167595	-0.749166
C	-3.813447	1.692062	-0.031059
C	3.759683	0.970564	-0.888564
C	4.144482	3.127409	0.314861
C	6.080887	1.671132	-0.325343
C	4.838385	2.942993	-2.058196
C	-3.653217	2.619570	1.175176
C	-5.246844	1.171040	-0.152525
C	-3.479176	2.483741	-1.293338
C	3.479450	0.172240	0.222405
C	3.160941	0.611183	-2.089936
C	2.054019	-1.279271	-1.067538
C	2.644326	-0.925838	0.141378
C	2.324777	-0.494388	-2.178008
C	-2.962121	-0.338277	1.175644
C	1.185179	-2.499480	-1.203990
C	-1.049547	-1.518612	0.165252
C	-1.970684	-1.399949	1.155101
C	-1.106079	-0.527968	-0.857303
H	4.063722	2.655486	1.294246
H	4.803980	3.990649	0.423826
H	3.153962	3.494000	0.042685
H	6.492573	0.978629	-1.060843
H	6.774375	2.508897	-0.228209
H	6.055923	1.154631	0.634757
H	5.505535	3.793283	-1.910342
H	5.267834	2.331522	-2.853584
H	3.883624	3.338087	-2.409265
H	-2.622404	2.965870	1.261463
H	-3.942041	2.146042	2.108601
H	-4.284369	3.497910	1.034245
H	-5.918515	2.014220	-0.318988
H	-5.580124	0.649668	0.739691
H	-5.343419	0.500476	-1.007530
H	-3.580987	1.889882	-2.199985
H	-2.472629	2.897935	-1.273809
H	-4.182242	3.314920	-1.356783
H	3.919401	0.410521	1.182897
H	3.333298	1.192390	-2.984942
H	2.439703	-1.507858	1.031316
H	1.878546	-0.741565	-3.135153
H	0.621657	-2.484965	-2.138769
H	1.802268	-3.401278	-1.241880
H	-0.411649	-0.518456	-1.682626

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.705813
S2	C21	1.814606
S2	C22	1.744764
O3	C20	1.212705
N4	N5	1.317309
N4	C20	1.393872
N4	C7	1.498660
N5	C24	1.286738
C6	C10	1.534344
C6	C11	1.528442
C6	C9	1.534121
C6	C8	1.523854
C7	C13	1.529982
C7	C12	1.530016
C7	C14	1.527037
C8	C15	1.396461
C8	C16	1.389583
C9	H26	1.091785
C9	H27	1.090687
C9	H25	1.090151
C10	H29	1.091884
C10	H30	1.090499
C10	H28	1.090874
C11	H31	1.090845
C11	H32	1.091314
C11	H33	1.091292
C12	H34	1.090846
C12	H36	1.090732
C12	H35	1.085786
C13	H38	1.085796
C13	H37	1.090782
C13	H39	1.090879
C14	H40	1.088597
C14	H41	1.088611
C14	H42	1.090498
C15	H43	1.082996
C15	C18	1.381945
C16	H44	1.080992
C16	C19	1.388962
C17	C21	1.504132
C17	C19	1.386541
C17	C18	1.390991
C18	H45	1.082870
C19	H46	1.084594
C20	C23	1.452762
C21	H48	1.093377
C21	H47	1.091595
C22	C23	1.357341
C22	C24	1.424847
C24	H49	1.078648

Total SCF energy

	Value	Units
Total Energy	-1782.28993051	Eh
Nuclear Repulsion	2384.42745510	Eh
Electronic Energy	-4166.71738560	Eh
One Electron Energy	-7179.71120329	Eh
Two Electron Energy	3012.99381769	Eh
Potential Energy	-3559.06413267	Eh
Kinetic Energy	1776.77420216	Eh
Virial Ratio	2.00310435
Dispersion correction	-0.024675487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.65839	-21.27256	1.38582
y	38.54180	-37.94636	0.59543
z	-18.09721	16.64499	-1.45222
μ [Debye]			5.32201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28993051	Eh
Final Single Point Energy	-1782.31460599
Nuclear Repulsion	2384.4274551	Eh
Dispersion correction	-0.024675487	Eh

Report data

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